Information card for entry 7107004

Structure parameters

• Formula: C36 H32 N4 O4
• Calculated formula: C36 H32 N4 O4
• SMILES: c12ccccc2nc2c(cccc2)n1.c1nccc(c1)c1ccncc1.Oc1c(c(O)ccc1)C.Oc1c(C)c(O)ccc1
• Title of publication: Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering
• Authors of publication: Srinu Tothadi; Arijit Mukherjee; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12080
• a: 7.6576 ± 0.0009 Å
• b: 19.71 ± 0.002 Å
• c: 11.6365 ± 0.0012 Å
• α: 90°
• β: 125.572 ± 0.007°
• γ: 90°
• Cell volume: 1428.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No